Molecule

ID:39862

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇F₅O₄S
Molecular Mass
354.249296
Exact Mass
353.9985208
Charge
0
InChI
InChI=1S/C13H7F5O4S/c1-21-6-2-4-7(5-3-6)23(19,20)22-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
InChIKey
BBTCYIYILYPZCB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7459102
LogD (pH = 7.4)
3.7459102
Log P
3.7459102
Molar Refractivity
68.4856
Polarizability
26.337812
Polar Surface Area
52.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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